4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone

C46H41NO7 — CID 161171640

IUPAC4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4cccc(C(=O)Cc5ccccc5)c4)ccc3c(=O)c2c1.O=C(Cc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C32H29NO5.C14H12O2/c1-21-16-27-31(35)26-13-12-25(20-29(26)38-32(27)30(17-21)36-15-14-33(2)3)37-24-11-7-10-23(19-24)28(34)18-22-8-5-4-6-9-22;15-13-8-4-7-12(10-13)14(16)9-11-5-2-1-3-6-11/h4-13,16-17,19-20H,14-15,18H2,1-3H3;1-8,10,15H,9H2
InChIKeyURGIEJSVGZUBEW-UHFFFAOYSA-N
MW719.83 g/mol
LogP9.23
Rot. Bonds12

About 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone

4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone (PubChem CID 161171640) has the molecular formula C46H41NO7 and a molecular weight of 719.83 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone
PubChem CID161171640
Molecular FormulaC46H41NO7
Molecular Weight719.83 g/mol
Exact Mass719.29
IUPAC Name4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4cccc(C(=O)Cc5ccccc5)c4)ccc3c(=O)c2c1.O=C(Cc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C32H29NO5.C14H12O2/c1-21-16-27-31(35)26-13-12-25(20-29(26)38-32(27)30(17-21)36-15-14-33(2)3)37-24-11-7-10-23(19-24)28(34)18-22-8-5-4-6-9-22;15-13-8-4-7-12(10-13)14(16)9-11-5-2-1-3-6-11/h4-13,16-17,19-20H,14-15,18H2,1-3H3;1-8,10,15H,9H2
InChIKeyURGIEJSVGZUBEW-UHFFFAOYSA-N
XLogP9.23
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.83
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone (CID 161171640) is 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone is Cc1cc(OCCN(C)C)c2oc3cc(Oc4cccc(C(=O)Cc5ccccc5)c4)ccc3c(=O)c2c1.O=C(Cc1ccccc1)c1cccc(O)c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone?
The InChIKey is URGIEJSVGZUBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO5.C14H12O2/c1-21-16-27-31(35)26-13-12-25(20-29(26)38-32(27)30(17-21)36-15-14-33(2)3)37-24-11-7-10-23(19-24)28(34)18-22-8-5-4-6-9-22;15-13-8-4-7-12(10-13)14(16)9-11-5-2-1-3-6-11/h4-13,16-17,19-20H,14-15,18H2,1-3H3;1-8,10,15H,9H2.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone?
4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone has a molecular weight of 719.83 g/mol, XLogP of 9.23, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone is sourced from PubChem (CID 161171640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).